CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g
1	2	no	C2V	¹A₁

Conformer 1 (D2H)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-228.992164
Energy at 298.15K	-228.997889
HF Energy	-228.992164
Nuclear repulsion energy	131.346747

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3017	2885	0.00
2	A_g	1584	1515	0.00
3	A_g	1153	1103	0.00
4	A_g	906	866	0.00
5	A_u	1148	1098	0.00
6	B_1g	1364	1305	0.00
7	B_1g	1051	1005	0.00
8	B_1u	3057	2924	155.94
9	B_1u	1182	1130	20.97
10	B_1u	159	152	15.57
11	B_2g	3053	2921	0.00
12	B_2g	1124	1075	0.00
13	B_2u	1470	1406	22.54
14	B_2u	1003	959	110.75
15	B_3g	1093	1045	0.00
16	B_3u	2999	2868	223.19
17	B_3u	1549	1481	13.24
18	B_3u	1121	1072	261.21

Unscaled Zero Point Vibrational Energy (zpe) 14015.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13405.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.46323	0.45240	0.25133

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.970	0.000	0.000
C2	0.970	0.000	0.000
O3	0.000	1.034	0.000
O4	0.000	-1.034	0.000
H5	-1.595	0.000	0.903
H6	1.595	0.000	0.903
H7	-1.595	0.000	-0.903
H8	1.595	0.000	-0.903

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9397	1.4176	1.4176	1.0980	2.7191	1.0980	2.7191
C2	1.9397		1.4176	1.4176	2.7191	1.0980	2.7191	1.0980
O3	1.4176	1.4176		2.0677	2.1043	2.1043	2.1043	2.1043
O4	1.4176	1.4176	2.0677		2.1043	2.1043	2.1043	2.1043
H5	1.0980	2.7191	2.1043	2.1043		3.1901	1.8054	3.6655
H6	2.7191	1.0980	2.1043	2.1043	3.1901		3.6655	1.8054
H7	1.0980	2.7191	2.1043	2.1043	1.8054	3.6655		3.1901
H8	2.7191	1.0980	2.1043	2.1043	3.6655	1.8054	3.1901

picture of 1,3-dioxetane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.341	C1	O4	C2	86.341
O3	C1	O4	93.659	O3	C1	H5	112.925
O3	C1	H7	112.925	O3	C2	O4	93.659
O3	C2	H6	112.925	O3	C2	H8	112.925
O4	C1	H5	112.925	O4	C1	H7	112.925
O4	C2	H6	112.925	O4	C2	H8	112.925
H5	C1	H7	110.592	H6	C2	H8	110.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.145
3	O	-0.360
4	O	-0.360
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.561	0.000	0.000
y	0.000	-28.600	0.000
z	0.000	0.000	-22.526

Traceless
	x	y	z
x	7.002	0.000	0.000
y	0.000	-8.056	0.000
z	0.000	0.000	1.054

Polar
3z²-r²	2.109
x²-y²	10.039
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.080	0.000	0.000
y	0.000	3.115	0.000
z	0.000	0.000	3.663

<r²> (average value of r²) Å²

<r²>	56.386
(<r²>)^1/2	7.509

Conformer 2 (C2V)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-228.992163
Energy at 298.15K	-228.997890
HF Energy	-228.992163
Nuclear repulsion energy	131.356680

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2923	156.33
2	A₁	3016	2885	0.00
3	A₁	1585	1516	0.00
4	A₁	1182	1131	20.95
5	A₁	1153	1103	0.00
6	A₁	906	866	0.00
7	A₁	159	152	15.56
8	A₂	1364	1305	0.00
9	A₂	1148	1098	0.00
10	A₂	1052	1006	0.00
11	B₁	1470	1406	22.61
12	B₁	1093	1045	0.00
13	B₁	1003	960	110.73
14	B₂	3053	2920	0.00
15	B₂	2998	2868	223.60
16	B₂	1549	1482	13.30
17	B₂	1124	1075	0.10
18	B₂	1122	1073	261.26

Unscaled Zero Point Vibrational Energy (zpe) 14015.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13405.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**

A	B	C
0.46327	0.45250	0.25137

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.975	0.044
C2	0.000	-0.975	0.044
O3	-1.030	0.000	-0.065
O4	1.030	0.000	-0.065
H5	0.000	1.705	-0.770
H6	0.000	-1.705	-0.770
H7	0.000	1.465	1.027
H8	0.000	-1.465	1.027

Atom - Atom Distances (Å)

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9507	1.4226	1.4226	1.0934	2.8014	1.0985	2.6313
C2	1.9507		1.4226	1.4226	2.8014	1.0934	2.6313	1.0985
O3	1.4226	1.4226		2.0598	2.1131	2.1131	2.0979	2.0979
O4	1.4226	1.4226	2.0598		2.1131	2.1131	2.0979	2.0979
H5	1.0934	2.8014	2.1131	2.1131		3.4102	1.8132	3.6445
H6	2.8014	1.0934	2.1131	2.1131	3.4102		3.6445	1.8132
H7	1.0985	2.6313	2.0979	2.0979	1.8132	3.6445		2.9308
H8	2.6313	1.0985	2.0979	2.0979	3.6445	1.8132	2.9308

picture of 1,3-dioxetane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.565	C1	O4	C2	86.565
O3	C1	O4	92.759	O3	C1	H5	113.605
O3	C1	H7	111.996	O3	C2	O4	92.759
O3	C2	H6	113.605	O3	C2	H8	111.996
O4	C1	H5	113.605	O4	C1	H7	111.996
O4	C2	H6	113.605	O4	C2	H8	111.996
H5	C1	H7	111.637	H6	C2	H8	111.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.145
2	C	0.145
3	O	-0.360
4	O	-0.360
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.598	0.000	0.000
y	0.000	-18.561	0.000
z	0.000	0.000	-22.528

Traceless
	x	y	z
x	-8.053	0.000	0.000
y	0.000	7.002	0.000
z	0.000	0.000	1.051

Polar
3z²-r²	2.102
x²-y²	-10.037
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.115	0.000	0.000
y	0.000	5.081	0.000
z	0.000	0.000	3.663

<r²> (average value of r²) Å²

<r²>	56.381
(<r²>)^1/2	7.509

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4O2 (1,3-dioxetane)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)